CID 10675479

(1-{(s)-2-[(s)-2-(3,3-dimethyl-butanoylamino)-3,3-dimethyl-butanoylamino]-3-dimethylcarbamoyl-propanoylamino}-ethyl)-phosphonic acid diphenyl ester

Structural Information

Molecular Formula
C32H47N4O7P
SMILES
CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C)P(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
InChI
InChI=1S/C32H47N4O7P/c1-22(44(41,42-23-16-12-10-13-17-23)43-24-18-14-11-15-19-24)33-29(39)25(20-27(38)36(8)9)34-30(40)28(32(5,6)7)35-26(37)21-31(2,3)4/h10-19,22,25,28H,20-21H2,1-9H3,(H,33,39)(H,34,40)(H,35,37)/t22?,25-,28+/m0/s1
InChIKey
JBJDUHTXGDNFAE-LPQIQNIRSA-N
Compound name
(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-(1-diphenoxyphosphorylethyl)-N',N'-dimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.31824 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.32552 218.6
[M+Na]+ 653.30746 236.4
[M-H]- 629.31096 235.4
[M+NH4]+ 648.35206 237.0
[M+K]+ 669.28140 228.9
[M+H-H2O]+ 613.31550 213.0
[M+HCOO]- 675.31644 222.8
[M+CH3COO]- 689.33209 278.1
[M+Na-2H]- 651.29291 212.2
[M]+ 630.31769 215.8
[M]- 630.31879 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.